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	hartrees
Energy at 0K	-836.920201
Energy at 298.15K
HF Energy	-836.920201
Nuclear repulsion energy	146.193908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3062	3052	6.20	62.92	0.75	0.86
2	A	3044	3033	6.69	88.17	0.75	0.86
3	A	2968	2958	17.28	225.47	0.04	0.07
4	A	2509	2501	8.30	187.05	0.22	0.36
5	A	1441	1436	8.31	4.71	0.71	0.83
6	A	1420	1415	7.41	5.63	0.75	0.86
7	A	1299	1294	3.51	0.62	0.32	0.49
8	A	941	938	3.63	1.06	0.09	0.16
9	A	938	935	3.56	0.96	0.10	0.19
10	A	839	837	4.77	14.37	0.38	0.56
11	A	631	629	2.01	15.05	0.22	0.36
12	A	458	457	0.90	11.42	0.13	0.23
13	A	313	312	10.26	0.84	0.75	0.85
14	A	226	225	0.21	6.56	0.48	0.65
15	A	157	157	0.35	0.01	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.691	0.692	-0.004
S2	-0.486	-0.711	0.014
S3	1.384	0.248	-0.089
H4	1.600	0.436	1.244
H5	-1.546	1.310	-0.894
H6	-2.681	0.222	-0.039
H7	-1.602	1.293	0.904

	C1	S2	S3	H4	H5	H6	H7
C1		1.8497	3.1075	3.5289	1.0927	1.0966	1.0931
S2	1.8497		2.1036	2.6793	2.4563	2.3861	2.4607
S3	3.1075	2.1036		1.3627	3.2185	4.0651	3.3152
H4	3.5289	2.6793	1.3627		3.9025	4.4744	3.3319
H5	1.0927	2.4563	3.2185	3.9025		1.7893	1.7987
H6	1.0966	2.3861	4.0651	4.4744	1.7893		1.7896
H7	1.0931	2.4607	3.3152	3.3319	1.7987	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.452	S2	C1	H5	110.543
S2	C1	H6	105.285	S2	C1	H7	110.851
S2	S3	H4	98.999	H5	C1	H6	109.631
H5	C1	H7	110.758	H6	C1	H7	109.627

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.529
2	S	0.002
3	S	-0.158
4	H	0.091
5	H	0.215
6	H	0.178
7	H	0.202

	x	y	z	Total
	-1.060	1.122	0.701	1.695
CHELPG
AIM
ESP

	x	y	z
x	11.721	0.148	0.180
y	0.148	8.480	0.059
z	0.180	0.059	7.384

<r²>	106.086
(<r²>)^1/2	10.300

All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)